GENERAL INFO

Title: 000092265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1035.80649514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2772 -4.7583 -1.3735 5.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4372 -146.2449 -129.4915 -16.9969 9.7115 -0.5211

JOB |

Energies

Energy Value Units
SCF Done: -1035.80640363 Eh
Zero-point correction 0.357200 Eh
Thermal correction to Energy 0.378821 Eh
Thermal correction to Enthalpy 0.379765 Eh
Thermal correction to Gibbs Free Energy 0.306394 Eh
Sum of electronic and zero-point Energies -1035.449204 Eh
Sum of electronic and thermal Energies -1035.427583 Eh
Sum of electronic and thermal Enthalpies -1035.426638 Eh
Sum of electronic and thermal Free Energies -1035.500010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1704 -4.9680 0.7398 5.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8889 -147.6015 -130.5669 15.7521 11.1922 -2.2060

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